(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol

C33H54O5Si2 — CID 101106224

IUPAC(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H54O5Si2/c1-32(2,3)39(7,8)37-28-21-27(34)22-29(38-40(9,10)33(4,5)6)31(36-24-26-19-15-12-16-20-26)30(28)35-23-25-17-13-11-14-18-25/h11-20,27-31,34H,21-24H2,1-10H3/t28-,29-,30-,31-/m1/s1
InChIKeyJHVQGTUBZKNTCO-OMRVPHBLSA-N
MW586.96 g/mol
LogP8.09
Rot. Bonds10

About (3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol

(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol (PubChem CID 101106224) has the molecular formula C33H54O5Si2 and a molecular weight of 586.96 g/mol. Its IUPAC name is (3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
PubChem CID101106224
Molecular FormulaC33H54O5Si2
Molecular Weight586.96 g/mol
Exact Mass586.35
IUPAC Name(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H54O5Si2/c1-32(2,3)39(7,8)37-28-21-27(34)22-29(38-40(9,10)33(4,5)6)31(36-24-26-19-15-12-16-20-26)30(28)35-23-25-17-13-11-14-18-25/h11-20,27-31,34H,21-24H2,1-10H3/t28-,29-,30-,31-/m1/s1
InChIKeyJHVQGTUBZKNTCO-OMRVPHBLSA-N
XLogP8.09
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.96
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858
(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol
CID 101116684
(2S,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-phenylmethoxyoxan-3-ol
CID 14160927
(2R,3S,4R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyoxan-3-yl]oxy-2-methyloxan-4-ol
CID 24897800
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-phenylmethoxycyclohexyl]oxy-dimethylsilane
CID 67591786
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
tert-butyl-[[(8R,9S,10S,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-yl]oxy]-dimethylsilane
CID 11319886
[(8R,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
CID 100948352
(2R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 71166590
(1R,3R,4S)-3-methyl-4-phenylmethoxycyclopentan-1-ol
CID 134527646
[(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 23247563

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol?
The IUPAC name of (3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol (CID 101106224) is (3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol.
What is the SMILES notation for (3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol?
The canonical SMILES for (3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol is CC(C)(C)[Si](C)(C)O[C@@H]1CC(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol?
The InChIKey is JHVQGTUBZKNTCO-OMRVPHBLSA-N. The full InChI is InChI=1S/C33H54O5Si2/c1-32(2,3)39(7,8)37-28-21-27(34)22-29(38-40(9,10)33(4,5)6)31(36-24-26-19-15-12-16-20-26)30(28)35-23-25-17-13-11-14-18-25/h11-20,27-31,34H,21-24H2,1-10H3/t28-,29-,30-,31-/m1/s1.
What are the key properties of (3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol?
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol has a molecular weight of 586.96 g/mol, XLogP of 8.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol is sourced from PubChem (CID 101106224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).